5-(4-acetylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 641103
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)C)CC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H28FN5O2/c1-15(29)27-9-11-28(12-10-27)17-7-8-20-18(13-17)21(25-26(20)2)22(30)24-14-16-5-3-4-6-19(16)23/h3-6,17H,7-14H2,1-2H3,(H,24,30)
• InChIKey: PKZXQQCITGOJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-acetyl-1-piperazinyl)-N-(2-fluorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13170412
• LogD (pH = 7.4): 1.2645301
• Log P: 1.3408374
• 摩尔折射率: 124.6248 cm^3
• 极化性: 42.41 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.97
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4